5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid

C14H17FN4O3 — CID 155277290

IUPAC5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
SMILESCC(=O)Nc1nc(N2CCC(C(=O)O)C3(CC3)C2)ncc1F
InChIInChI=1S/C14H17FN4O3/c1-8(20)17-11-10(15)6-16-13(18-11)19-5-2-9(12(21)22)14(7-19)3-4-14/h6,9H,2-5,7H2,1H3,(H,21,22)(H,16,17,18,20)
InChIKeyARGHCZHHZIPKPA-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.27
Rot. Bonds3

About 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid

5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid (PubChem CID 155277290) has the molecular formula C14H17FN4O3 and a molecular weight of 308.31 g/mol. Its IUPAC name is 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
PubChem CID155277290
Molecular FormulaC14H17FN4O3
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC Name5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
SMILESCC(=O)Nc1nc(N2CCC(C(=O)O)C3(CC3)C2)ncc1F
InChIInChI=1S/C14H17FN4O3/c1-8(20)17-11-10(15)6-16-13(18-11)19-5-2-9(12(21)22)14(7-19)3-4-14/h6,9H,2-5,7H2,1H3,(H,21,22)(H,16,17,18,20)
InChIKeyARGHCZHHZIPKPA-UHFFFAOYSA-N
XLogP1.27
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
The IUPAC name of 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid (CID 155277290) is 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid.
What is the SMILES notation for 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
The canonical SMILES for 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid is CC(=O)Nc1nc(N2CCC(C(=O)O)C3(CC3)C2)ncc1F.
What is the InChIKey of 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
The InChIKey is ARGHCZHHZIPKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3/c1-8(20)17-11-10(15)6-16-13(18-11)19-5-2-9(12(21)22)14(7-19)3-4-14/h6,9H,2-5,7H2,1H3,(H,21,22)(H,16,17,18,20).
What are the key properties of 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid has a molecular weight of 308.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid is sourced from PubChem (CID 155277290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).